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NCID-ZINC05103592

 MMsINC code: MMs02439969
Type: Neutral
Formula: C10H14O2
SMILES:   O=C1C2C(CCCC2)C(=O)C1C
InChI:   InChI=1/C10H14O2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h6-8H,2-5H2,1H3/t6-,7+,8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.58155  SlogP: 1.5807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183081  Sterimol/B1: 2.88724  Sterimol/B2: 3.34714  Sterimol/B3: 3.62533
  Sterimol/B4: 4.22547  Sterimol/L: 10.2225 
 
 Surface and Volume Properties
  Accessible surface: 351.446  Positive charged surface: 239.479  Negative charged surface: 111.967  Volume: 168.375
  Hydrophobic surface: 260.359  Hydrophilic surface: 91.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.